Work

Exploring the Antimycobacterial Potential of Purine‐Piperazine Hybrids via in Vitro and in Silico Approaches

Year: 2026

Type: article

Abstract: ABSTRACT Novel purine‐based piperazine analogs were rationally designed and synthesized using fluoro‐substituted benzoyl chloride as a key intermediate. The synthesized compounds were characterized and evaluated for their potential anti‐tubercular activity. In vitro biological screening revealed that compounds S1C , S1D , and S1F exhibited significant antimycobacterial activity, with MIC values ranging from 8.5 to 18.8 µg/mL. To gain molecular insights into their mechanism of action, molecular docking studies were performed against UDP‐N‐acetylenolpyruvoylglucosamine reductase (MurB) from Mycobacterium tuberculosis. The docking results demonstrated favorable binding affinities, characterised by key hydrogen bonding and hydrophobic interactions at the active site. Additionally, 100 ns molecular dynamics simulations were conducted to assess the stability of the protein–ligand complexes. ADME profiles were predicted using the PreADME server, suggesting acceptable pharmacokinetic and pharmacodynamic properties. Overall, the biological evaluation, computational modeling, and favorable ADME profiles indicate that compounds S1C , S1D , and S1F are potential candidates for anti‐tubercular drug development.

Source: ChemistrySelect

DOI: 10.1002/slct.202505410

Authors: Khushal J. Vekariya, Gautam P. Savaliya, Sabirkhan Pathan, Mohit Agrawal, Mohd Imran, Ajayrajsinh R. Zala

Institutions: P P Savani University, KR Mangalam University, Northern Border University, Sardar Vallabhbhai National Institute of Technology Surat

Language: English

Topic: Synthesis and Characterization of Heterocyclic Compounds

Subfield: Organic Chemistry

Field: Chemistry

Domain: Physical Sciences

SDG: Good health and well-being

Open Access status: hybrid

Estimated APC paid: $3,880